2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole

C22H22F2N6O — CID 121395220

IUPAC2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(-c2cnn3ccc(N4CCCC4c4cc(F)ccc4F)nc23)o1
InChIInChI=1S/C22H22F2N6O/c1-22(2,3)21-28-27-20(31-21)15-12-25-30-10-8-18(26-19(15)30)29-9-4-5-17(29)14-11-13(23)6-7-16(14)24/h6-8,10-12,17H,4-5,9H2,1-3H3
InChIKeyWUONMFPURHMQTJ-UHFFFAOYSA-N
MW424.46 g/mol
LogP4.70
Rot. Bonds3

About 2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole

2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole (PubChem CID 121395220) has the molecular formula C22H22F2N6O and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole
PubChem CID121395220
Molecular FormulaC22H22F2N6O
Molecular Weight424.46 g/mol
Exact Mass424.18
IUPAC Name2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(-c2cnn3ccc(N4CCCC4c4cc(F)ccc4F)nc23)o1
InChIInChI=1S/C22H22F2N6O/c1-22(2,3)21-28-27-20(31-21)15-12-25-30-10-8-18(26-19(15)30)29-9-4-5-17(29)14-11-13(23)6-7-16(14)24/h6-8,10-12,17H,4-5,9H2,1-3H3
InChIKeyWUONMFPURHMQTJ-UHFFFAOYSA-N
XLogP4.70
TPSA72.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole (CID 121395220) is 2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole is CC(C)(C)c1nnc(-c2cnn3ccc(N4CCCC4c4cc(F)ccc4F)nc23)o1.
What is the InChIKey of 2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole?
The InChIKey is WUONMFPURHMQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O/c1-22(2,3)21-28-27-20(31-21)15-12-25-30-10-8-18(26-19(15)30)29-9-4-5-17(29)14-11-13(23)6-7-16(14)24/h6-8,10-12,17H,4-5,9H2,1-3H3.
What are the key properties of 2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole?
2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole has a molecular weight of 424.46 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 121395220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).